smiles
stringlengths 13
37
| canonsmiles
stringlengths 12
39
| isSmilesEqual
bool 2
classes | generic_scaffold
stringlengths 12
31
| scaffold
stringlengths 0
37
| rdkit_WT
float64 146
259
| rdkit_MR
float64 29.7
65.2
| rdkit_LogP
float64 -3.99
5.42
| rdkit_HA
float64 0
7
| rdkit_HD
float64 0
5
| rdkit_NumAtoms
float64 10
35
| rdkit_TPSA
float64 0
158
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CON=C(C(C)=C)S(=O)(=O)CC#N | C=C(C)C(=NOC)S(=O)(=O)CC#N | false | CCCC(C(C)C)C(C)(C)CCC | 202.235 | 48.6578 | 0.46078 | 5 | 0 | 23 | 79.52 |
|
CCNC1=C(N)C(=O)N(C)S1(=O)=O | CCNC1=C(N)C(=O)N(C)S1(=O)=O | true | CCCC1C(C)C(C)C(C)C1(C)C | O=C1C=CS(=O)(=O)N1 | 205.239 | 46.5799 | -1.4745 | 5 | 2 | 24 | 92.5 |
N=C1NC=C(CCO1)S(=O)(=O)C#C | C#CS(=O)(=O)C1=CNC(=N)OCC1 | false | CCC(C)(C)C1CCCC(C)CC1 | N=C1NC=CCCO1 | 200.219 | 47.2672 | -0.22203 | 4 | 2 | 21 | 79.25 |
NC(=O)C1C(OC1=O)C1=CSC=C1 | NC(=O)C1C(=O)OC1c1ccsc1 | false | CC(C)C1C(C)CC1C1CCCC1 | O=C1CC(c2ccsc2)O1 | 197.215 | 45.8364 | 0.4475 | 4 | 1 | 20 | 69.39 |
CC1CCC(=O)OCC2=C1SN=N2 | CC1CCC(=O)OCc2nnsc21 | false | CC1CCC(C)C2CCCC2CC1 | O=C1CCCc2snnc2CO1 | 198.247 | 47.354 | 1.4786 | 5 | 0 | 23 | 52.08 |
CC(NN=CS(N)(=O)=O)C1CCC1 | CC(NN=CS(N)(=O)=O)C1CCC1 | true | CC(CCCC(C)(C)C)C1CCC1 | C1CCC1 | 205.283 | 51.5379 | -0.0036 | 4 | 2 | 28 | 84.55 |
CC(O)(CN1C(=O)SC=C1N)C#N | CC(O)(C#N)Cn1c(N)csc1=O | false | CCC(C)(C)CC1C(C)CCC1C | O=c1[nH]ccs1 | 199.235 | 49.2282 | -0.23342 | 6 | 2 | 22 | 92.04 |
O=S1(=O)C=CC2OC12C1=COCO1 | O=S1(=O)C=CC2OC21C1=COCO1 | false | CC1(C)CCC2CC21C1CCCC1 | O=S1(=O)C=CC2OC21C1=COCO1 | 202.187 | 40.7838 | -0.1307 | 5 | 0 | 19 | 65.13 |
CCOC(C)(C)ON(CC)C(N)=S | CCOC(C)(C)ON(CC)C(N)=S | true | CCCC(C)(C)CC(CC)C(C)C | 206.311 | 55.9554 | 1.2561 | 3 | 1 | 31 | 47.72 |
|
CC(=C)C(=O)N1SC(=O)C(O)=C1C | C=C(C)C(=O)n1sc(=O)c(O)c1C | false | CC(C)C(C)C1CC(C)C(C)C1C | O=c1cc[nH]s1 | 199.231 | 50.4213 | 1.14012 | 5 | 1 | 22 | 59.3 |
O=C1NC23COS(=O)(=O)C2=CNC13 | O=C1NC23COS(=O)(=O)C2=CNC13 | true | CC1CC23CCC(C)(C)C2CCC13 | O=C1NC23COS(=O)(=O)C2=CNC13 | 202.191 | 40.7522 | -1.9718 | 5 | 2 | 19 | 84.5 |
CC1COCS(=O)(=O)ON=CC#C1 | CC1C#CC=NOS(=O)(=O)COC1 | false | CC1CCCCCC(C)(C)CCC1 | O=S1(=O)COCCC#CC=NO1 | 203.219 | 46.2558 | -0.0542 | 5 | 0 | 22 | 64.96 |
CCC1(CC(CNC(N)=S)C1)C#C | C#CC1(CC)CC(CNC(N)=S)C1 | false | CCC1(CC)CC(CCC(C)C)C1 | C1CCC1 | 196.319 | 59.0691 | 1.2592 | 1 | 2 | 29 | 38.05 |
OC1=CC2=C(CCC3=C2SN=C3)S1 | Oc1cc2c(s1)CCc1cnsc1-2 | false | CC1CC2CCC3CCCC3C2C1 | c1cc2c(s1)CCc1cnsc1-2 | 209.295 | 54.4998 | 2.6758 | 4 | 1 | 20 | 33.12 |
CN1CC2=C(C)N=CC(Cl)=C2C1=O | Cc1ncc(Cl)c2c1CN(C)C2=O | false | CC1CC2C(C)CCC(C)C2C1C | O=C1NCc2cnccc21 | 196.637 | 49.7815 | 1.62902 | 2 | 0 | 22 | 33.2 |
CC(=O)NC1=NC=CS(=O)(=O)NO1 | CC(=O)NC1=NC=CS(=O)(=O)NO1 | true | CC(C)CC1CCCC(C)(C)CC1 | O=S1(=O)C=CN=CON1 | 205.195 | 43.5322 | -1.1857 | 5 | 2 | 20 | 96.86 |
CC(OC=NN)=CC1=CSC(O)=C1 | CC(=Cc1csc(O)c1)OC=NN | false | CCCCC(C)CC1CCC(C)C1 | c1ccsc1 | 198.247 | 53.3992 | 1.7331 | 5 | 2 | 23 | 67.84 |
CC(N)=C1C=CC2CCC2S1(=O)=O | CC(N)=C1C=CC2CCC2S1(=O)=O | true | CC(C)C1CCC2CCC2C1(C)C | C=C1C=CC2CCC2S1(=O)=O | 199.275 | 51.4592 | 0.9398 | 3 | 1 | 26 | 60.16 |
CC(N)C1=CSC(=C1)C(=C)CCN | C=C(CCN)c1cc(C(C)N)cs1 | false | CCCC(C)C1CCC(C(C)C)C1 | c1ccsc1 | 196.319 | 59.6268 | 2.1298 | 3 | 2 | 29 | 52.04 |
COC12CNC(CC1(C)O)S2(=O)=O | COC12CNC(CC1(C)O)S2(=O)=O | true | CCC12CCC(CC1(C)C)C2(C)C | O=S1(=O)C2CCC1NC2 | 207.251 | 45.6913 | -1.1721 | 5 | 2 | 26 | 75.63 |
CNNC(=S)N(C=N)C1C(C)C1C | CNNC(=S)N(C=N)C1C(C)C1C | true | CCCC(C)C(CC)C1C(C)C1C | C1CC1 | 200.311 | 57.5321 | 0.55877 | 3 | 3 | 29 | 51.15 |
CC=CC(N1N=CSC1=N)C(C)=C | C=C(C)C(C=CC)n1ncsc1=N | false | CCCC(C(C)C)C1CCCC1C | N=c1[nH]ncs1 | 195.291 | 54.6237 | 2.11737 | 4 | 1 | 26 | 41.67 |
CNC(=NC)N1CS(=O)(=O)C(C)N1 | CN=C(NC)N1CS(=O)(=O)C(C)N1 | false | CCC(CC)C1CC(C)C(C)(C)C1 | O=S1(=O)CNNC1 | 206.271 | 50.6422 | -1.2699 | 4 | 2 | 27 | 73.8 |
CC1C=NN=C(C)CS(=O)(=O)C1=O | CC1=NN=CC(C)C(=O)S(=O)(=O)C1 | false | CC1CCCC(C)C(C)C(C)(C)C1 | O=C1CC=NN=CCS1(=O)=O | 202.235 | 49.5588 | 0.0242 | 5 | 0 | 23 | 75.93 |
OC1C(=O)C2(CCC2S1(=O)=O)C=C | C=CC12CCC1S(=O)(=O)C(O)C2=O | false | CCC12CCC1C(C)(C)C(C)C2C | O=C1CS(=O)(=O)C2CCC12 | 202.231 | 45.5856 | -0.3629 | 4 | 1 | 23 | 71.44 |
CCC1CCCC2=C1C(Cl)=C(O)N2 | CCC1CCCc2[nH]c(O)c(Cl)c21 | false | CCC1CCCC2CC(C)C(C)C12 | c1cc2c([nH]1)CCCC2 | 199.681 | 53.4375 | 3.2036 | 1 | 2 | 27 | 36.02 |
NC(CO)C(=CC#C)C1=CN=NS1 | C#CC=C(c1cnns1)C(N)CO | false | CCCC(C(C)CC)C1CCCC1 | c1csnn1 | 195.247 | 51.7802 | -0.1257 | 5 | 2 | 22 | 72.03 |
CC1CC2NC2CN1C(=S)N(C)C | CC1CC2NC2CN1C(=S)N(C)C | true | CC(C)C(C)C1CC2CC2CC1C | C1CC2NC2CN1 | 199.323 | 57.7817 | 0.2675 | 2 | 1 | 30 | 28.42 |
C=C1CC(NNC(=S)N1C=O)C=O | C=C1CC(C=O)NNC(=S)N1C=O | false | CCC1CCC(C)C(CC)C(C)C1 | C=C1CCNNC(=S)N1 | 199.235 | 50.3814 | -0.6912 | 4 | 2 | 22 | 61.44 |
CC(NC=N)=CC1=CSC(CO)=C1 | CC(=Cc1csc(CO)c1)NC=N | false | CCCC(C)CC1CCC(CC)C1 | c1ccsc1 | 196.275 | 55.8122 | 1.79787 | 3 | 3 | 25 | 56.11 |
CNCC1=C(Cl)C(OC=C1Cl)=NO | CNCc1c(Cl)coc(=NO)c1Cl | false | CCCC1C(C)CCC(CC)C1C | N=c1cccco1 | 223.059 | 48.8412 | 1.5957 | 4 | 2 | 21 | 57.76 |
CC1CC(C)(CC=O)NC(=S)NN1 | CC1CC(C)(CC=O)NC(=S)NN1 | true | CCCC1(C)CC(C)CCC(C)C1 | S=C1NCCCNN1 | 201.295 | 55.1701 | 0.095 | 3 | 3 | 28 | 53.16 |
NC(=S)N1CCC(CNCC#C)C1 | C#CCNCC1CCN(C(N)=S)C1 | false | CCCCCC1CCC(C(C)C)C1 | C1CCNC1 | 197.307 | 58.1681 | -0.2253 | 2 | 2 | 28 | 41.29 |
N=C1SC=CN1C=C1NC(=O)C=C1 | N=c1sccn1C=C1C=CC(=O)N1 | false | CC1CCC(CC2CCCC2C)C1 | N=c1sccn1C=C1C=CC(=O)N1 | 193.231 | 49.7194 | 0.51347 | 4 | 2 | 20 | 57.88 |
CC#CC(=C)C1NCC2=CSN=C12 | C=C(C#CC)C1NCc2csnc21 | false | CCCC(C)C1CCC2CCCC21 | c1snc2c1CNC2 | 190.271 | 54.2847 | 1.8669 | 3 | 1 | 23 | 24.92 |
NC1=NC2CON=C2C(O)S1(=O)=O | NC1=NC2CON=C2C(O)S1(=O)=O | true | CC1CC2CCCC2C(C)C1(C)C | O=S1(=O)C=NC2CON=C2C1 | 205.195 | 43.724 | -2.1973 | 7 | 2 | 20 | 114.34 |
CCNN1SC=C(N)C1=NC1CC1 | CCNn1scc(N)c1=NC1CC1 | false | CCCC1CCC(C)C1CC1CC1 | c1cc(=NC2CC2)[nH]s1 | 198.295 | 55.2081 | 0.7583 | 5 | 2 | 27 | 55.34 |
CC1N(N)C(=O)C2=C1C(Cl)=C(C)O2 | Cc1oc2c(c1Cl)C(C)N(N)C2=O | false | CC1CC2C(C)C(C)C(C)C2C1C | O=C1NCc2ccoc21 | 200.625 | 47.2269 | 1.63192 | 3 | 1 | 22 | 59.47 |
CC(C)N(C)C(=C)C1=C(Cl)C=CO1 | C=C(c1occc1Cl)N(C)C(C)C | false | CC(C)C(C)C(C)C1CCCC1C | c1ccoc1 | 199.681 | 55.651 | 3.2439 | 2 | 0 | 27 | 16.38 |
NC1=CN=C(S1)C1(CO)COCO1 | Nc1cnc(C2(CO)COCO2)s1 | false | CCC1(C2CCC(C)C2)CCCC1 | c1csc(C2COCO2)n1 | 202.235 | 47.1942 | -0.0828 | 6 | 2 | 23 | 77.6 |
C=C(CC1=CC2CN2S1(=O)=O)C#N | C=C(C#N)CC1=CC2CN2S1(=O)=O | false | CCC(C)CC1CC2CC2C1(C)C | O=S1(=O)C=CC2CN21 | 196.231 | 46.8668 | 0.36778 | 3 | 0 | 21 | 60.94 |
C=CC1=CCNN=C2ON=C(O1)S2 | C=CC1=CCNN=C2ON=C(O1)S2 | true | CCC1CCCCC2CCC(C1)C2 | C1=COC2=NOC(=NNC1)S2 | 197.219 | 50.9137 | 0.9815 | 6 | 1 | 20 | 55.21 |
CC1=CC2OC2(C1)C1=CSC(N)=N1 | CC1=CC2OC2(c2csc(N)n2)C1 | false | CC1CCC(C23CC(C)CC2C3)C1 | C1=CC2OC2(c2cscn2)C1 | 194.259 | 51.4514 | 1.6694 | 4 | 1 | 23 | 51.44 |
CCC1(N)C(C)N2C1C1CN1C2=S | CCC1(N)C(C)N2C(=S)N3CC3C21 | false | CCC1(C)C(C)C2C(C)C3CC3C21 | S=C1N2CCC2C2CN12 | 197.307 | 55.3904 | 0.1493 | 2 | 1 | 28 | 32.27 |
O=C1NC2CC3C1S(=O)(=O)C1C2N31 | O=C1NC2CC3C1S(=O)(=O)C1C2N31 | true | CC1CC2CC3C4C2C4C(C)(C)C13 | O=C1NC2CC3C1S(=O)(=O)C1C2N31 | 200.219 | 42.4585 | -1.9356 | 4 | 1 | 21 | 66.25 |
CNC(=S)N1CC=CC(C)(N)CN1 | CNC(=S)N1CC=CC(C)(N)CN1 | true | CCC(C)C1CCCC(C)(C)CC1 | C1=CCNNCC1 | 200.311 | 58.0988 | -0.4155 | 3 | 3 | 29 | 53.32 |
CCN=CN1CC(C=C1)S(C)(=O)=O | CCN=CN1C=CC(S(C)(=O)=O)C1 | false | CCCCC1CCC(C(C)(C)C)C1 | C1=CNCC1 | 202.279 | 53.5108 | 0.2771 | 3 | 0 | 27 | 49.74 |
NC1=CNC2=C1C(O)=C(S2)[N+]([O-])=O | Nc1c[nH]c2sc([N+](=O)[O-])c(O)c12 | false | CC(C)C1CC2CCC(C)C2C1C | c1cc2ccsc2[nH]1 | 199.191 | 48.9073 | 1.4254 | 5 | 3 | 18 | 105.18 |
CC1C(N)CON1C(=S)NC1CC1 | CC1C(N)CON1C(=S)NC1CC1 | true | CC1CCC(C(C)CC2CC2)C1C | S=C(NC1CC1)N1CCCO1 | 201.295 | 53.9841 | -0.0137 | 3 | 2 | 28 | 50.52 |
CC1(CN2SC=CC2=N1)C(N)C=C | C=CC(N)C1(C)CN2SC=CC2=N1 | false | CCC(C)C1(C)CC2CCCC2C1 | C1=CC2=NCCN2S1 | 195.291 | 57.4494 | 1.148 | 4 | 1 | 26 | 41.62 |
CC1C2CNC2CCC=CS1(=O)=O | CC1C2CNC2CCC=CS1(=O)=O | true | CC1C2CCC2CCCCC1(C)C | O=S1(=O)C=CCCC2NCC2C1 | 201.291 | 52.0365 | 0.6852 | 3 | 1 | 28 | 46.17 |
O=S1(=O)OCC11OCCCCCO1 | O=S1(=O)OCC12OCCCCCO2 | false | CC1(C)CCC12CCCCCCC2 | O=S1(=O)OCC12OCCCCCO2 | 208.235 | 43.3578 | 0.2173 | 5 | 0 | 25 | 61.83 |
CC(CC#C)=C1CS(=O)(=O)ON=C1 | C#CCC(C)=C1C=NOS(=O)(=O)C1 | false | CCCC(C)C1CCCC(C)(C)C1 | C=C1C=NOS(=O)(=O)C1 | 199.231 | 49.5138 | 0.672 | 4 | 0 | 22 | 55.73 |
CC1NC(=S)N(CC2CC1O2)C=C | C=CN1CC2CC(O2)C(C)NC1=S | false | CCC1CC2CC(C2)C(C)CC1C | S=C1NCC2CC(CN1)O2 | 198.291 | 55.3767 | 0.866 | 2 | 1 | 27 | 24.5 |
CC1C=CN=CNC2=C(Cl)C=NN12 | CC1C=CN=CNc2c(Cl)cnn21 | false | CC1CCC2C(C)CCCCCC12 | C1=CN=CNc2ccnn2C1 | 196.641 | 53.2027 | 2.065 | 4 | 1 | 22 | 42.21 |
CC(C)C(O)CC1=COC(S1)=NO | CC(C)C(O)Cc1coc(=NO)s1 | false | CCC1CCC(CC(C)C(C)C)C1 | N=c1occs1 | 203.263 | 48.4833 | 1.1904 | 5 | 2 | 26 | 65.96 |
CNN=C(OC1=CN=C(N)S1)C#C | C#CC(=NNC)Oc1cnc(N)s1 | false | CCCC(CC)CC1CCC(C)C1 | c1cscn1 | 196.235 | 52.4821 | 0.2702 | 6 | 2 | 21 | 72.53 |
NC=C1C=NOCC2=C1NSC2=N | N=c1s[nH]c2c1CON=CC2=CN | false | CCC1CCCCC2C(C)CCC12 | C=C1C=NOCc2c1[nH]sc2=N | 196.235 | 49.9698 | 0.37127 | 5 | 3 | 21 | 87.25 |
CC1=CS(=O)(=O)C2C(C1)N2CCO | CC1=CS(=O)(=O)C2C(C1)N2CCO | true | CCCC1C2CC(C)CC(C)(C)C12 | O=S1(=O)C=CCC2NC21 | 203.263 | 48.6616 | -0.2887 | 4 | 1 | 26 | 57.38 |
CC(C=O)C1=C(CS(=O)(=O)C1)C#N | CC(C=O)C1=C(C#N)CS(=O)(=O)C1 | false | CCC(C)C1CC(C)(C)CC1CC | O=S1(=O)CC=CC1 | 199.231 | 46.5208 | 0.06998 | 4 | 0 | 22 | 75 |
NC(=O)S(=O)(=O)C12CC(C1)C=NN2 | NC(=O)S(=O)(=O)C12CC(C=NN1)C2 | false | CC(C)C(C)(C)C12CCCC(C1)C2 | C1=NNC2CC1C2 | 203.223 | 45.5859 | -0.8248 | 5 | 2 | 22 | 101.62 |
ClC1=CC2=NC=NCCN2NC1=O | O=C1NN2CCN=CN=C2C=C1Cl | false | CC1CC2CCCCCC2CC1C | O=C1C=CC2=NC=NCCN2N1 | 198.613 | 49.5787 | -0.1037 | 4 | 1 | 20 | 57.06 |
CS(=O)(=O)N1OC2C3OC2C2C3C12 | CS(=O)(=O)N1OC2C3OC2C2C3C21 | false | CC(C)(C)C1CC2C3CC2C2C3C21 | N1OC2C3OC2C2C1C32 | 203.219 | 40.9848 | -1.0426 | 4 | 0 | 22 | 55.84 |
C=COC1=C(C=CS1)C(=O)CC=O | C=COc1sccc1C(=O)CC=O | false | CCCC(C)C1CCCC1CCC | c1ccsc1 | 196.227 | 50.1555 | 2.0421 | 4 | 0 | 21 | 43.37 |
CC(C)NC1=CSC2=C1OCCN2 | CC(C)Nc1csc2c1OCCN2 | false | CC(C)CC1CCC2CCCCC21 | c1cc2c(s1)NCCO2 | 198.291 | 57.0624 | 2.3727 | 4 | 2 | 27 | 33.29 |
CC(CS(O)(=O)=O)C(C)N=CNN | CC(CS(=O)(=O)O)C(C)N=CNN | false | CCCCC(C)C(C)CC(C)(C)C | 209.271 | 50.8567 | -0.6096 | 4 | 3 | 28 | 104.78 |
|
CCS(=O)(=O)C1=C2CCN2C(N)=C1 | CCS(=O)(=O)c1cc(N)n2c1CC2 | false | CCC(C)(C)C1CC(C)C2CCC21 | c1cc2n(c1)CC2 | 200.263 | 50.2752 | 0.42 | 4 | 1 | 25 | 65.09 |
O=S1(=O)NC=NCC2N3N=CCC123 | O=S1(=O)NC=NCC2N3N=CCC231 | false | CC1(C)CCCCC2C3CCCC231 | O=S1(=O)NC=NCC2N3N=CCC231 | 200.223 | 46.8815 | -1.2823 | 5 | 1 | 21 | 73.9 |
CN1C(C2NC2C1=O)C1=CN=CS1 | CN1C(=O)C2NC2C1c1cncs1 | false | CC1C(C)C(C2CCCC2)C2CC12 | O=C1NC(c2cncs2)C2NC12 | 195.247 | 48.3367 | -0.0034 | 4 | 1 | 22 | 55.14 |
CN1C2=C(OCCC1=O)SC(O)=C2 | CN1C(=O)CCOc2sc(O)cc21 | false | CC1CC2CCCC(C)C(C)C2C1 | O=C1CCOc2sccc2N1 | 199.231 | 49.5058 | 1.199 | 4 | 1 | 22 | 49.77 |
O=C1CC2CC(O1)C=NNS2(=O)=O | O=C1CC2CC(C=NNS2(=O)=O)O1 | false | CC1CC2CCCC(C)(C)C(C1)C2 | O=C1CC2CC(C=NNS2(=O)=O)O1 | 204.207 | 43.4495 | -1.0206 | 5 | 1 | 21 | 84.83 |
CCCCC1=CNC(S1)=NC=NC | CCCCc1c[nH]c(=NC=NC)s1 | false | CCCCC1CCC(CCCC)C1 | N=c1[nH]ccs1 | 197.307 | 57.2607 | 1.9776 | 2 | 1 | 28 | 40.51 |
CC=CC1(CN)NC2=C(C)SN=C12 | CC=CC1(CN)Nc2c1nsc2C | false | CCCC1(CC)CC2C(C)CCC21 | c1snc2c1NC2 | 195.291 | 56.0201 | 1.60712 | 4 | 2 | 26 | 50.94 |
COCC(CC1=NSN=C1)N1CC1 | COCC(Cc1cnsn1)N1CC1 | false | CCCC(CC1CCCC1)C1CC1 | c1nsnc1CCN1CC1 | 199.279 | 50.85 | 0.4112 | 5 | 0 | 26 | 38.02 |
NC(=S)NC=C1COC(=O)C(=C)C1 | C=C1CC(=CNC(N)=S)COC1=O | false | CC(C)CCC1CCC(C)C(C)C1 | C=C1COC(=O)C(=C)C1 | 198.247 | 52.7201 | 0.2066 | 3 | 2 | 23 | 64.35 |
CCOCCS(=O)(=O)C1=CN=NN1 | CCOCCS(=O)(=O)c1cnn[nH]1 | false | CCCCCC(C)(C)C1CCCC1 | c1c[nH]nn1 | 205.239 | 44.9285 | -0.3851 | 5 | 1 | 24 | 84.94 |
CC1=C(OC=NC2=CSN=C12)C#C | C#CC1=C(C)c2nscc2N=CO1 | false | CCC1CCCC2CCCC2C1C | C1=Cc2nscc2N=CO1 | 190.227 | 52.778 | 2.1973 | 4 | 0 | 19 | 34.48 |
CC1CC2=CC(Cl)=C(CC(O)=O)N12 | CC1Cc2cc(Cl)c(CC(=O)O)n21 | false | CC(C)CC1C(C)CC2CC(C)C21 | c1cc2n(c1)CC2 | 199.637 | 49.1968 | 1.8857 | 2 | 1 | 23 | 42.23 |
CC1CON=C1ONC1=NSC=C1 | CC1CON=C1ONc1ccsn1 | false | CC1CCCC1CCC1CCCC1 | c1cc(NOC2=NOCC2)ns1 | 199.235 | 49.3727 | 1.4664 | 6 | 1 | 22 | 55.74 |
CC1CC(=O)NOS(=O)(=O)N(C)N1 | CC1CC(=O)NOS(=O)(=O)N(C)N1 | true | CC1CCC(C)(C)C(C)CC(C)C1 | O=C1CCNNS(=O)(=O)ON1 | 209.227 | 43.1252 | -1.4924 | 5 | 2 | 24 | 87.74 |
CC1C2CC(C1C1CO1)N2C(N)=S | CC1C(C2CO2)C2CC1N2C(N)=S | false | CC(C)C1C2CC1C(C1CC1)C2C | C1C2CC(C3CO3)C1N2 | 198.291 | 53.2114 | 0.3376 | 2 | 1 | 27 | 41.79 |
CC1CS(=O)(=O)C2=COCC12C=O | CC1CS(=O)(=O)C2=COCC21C=O | false | CCC12CCCC1C(C)(C)CC2C | O=S1(=O)CCC2COC=C21 | 202.231 | 45.4828 | 0.1078 | 4 | 0 | 23 | 60.44 |
O=CC1CNC2=C1C1=C(SC=C1)S2 | O=CC1CNc2sc3sccc3c21 | false | CCC1CCC2CC3CCCC3C12 | c1cc2c3c(sc2s1)NCC3 | 209.295 | 56.9967 | 2.6708 | 4 | 1 | 20 | 29.1 |
CC1C(OC2=C1NSC2=O)=CCO | CC1C(=CCO)Oc2c1[nH]sc2=O | false | CCCC1CC2C(C)CCC2C1C | C=C1Cc2[nH]sc(=O)c2O1 | 199.231 | 49.1515 | 0.8085 | 4 | 2 | 22 | 62.32 |
CC1OC=CS(=O)(=O)NCC=C1C | CC1=CCNS(=O)(=O)C=COC1C | false | CC1CCCC(C)(C)CCCC1C | O=S1(=O)C=COCC=CCN1 | 203.263 | 50.3665 | 0.742 | 3 | 1 | 26 | 55.4 |
OCC1(CCS(=O)(=O)C1)C(=C)C=C | C=CC(=C)C1(CO)CCS(=O)(=O)C1 | false | CCC(C)C1(CC)CCC(C)(C)C1 | O=S1(=O)CCCC1 | 202.275 | 52.1266 | 0.5258 | 3 | 1 | 27 | 54.37 |
CN(C(=N)C(C)=C)C1=CN=C(C)S1 | C=C(C)C(=N)N(C)c1cnc(C)s1 | false | CC1CCC(C(C)C(C)C(C)C)C1 | c1cscn1 | 195.291 | 57.7947 | 2.44109 | 3 | 1 | 26 | 39.98 |
CC1C2=C(OCC1=C)C(Cl)=CN2O | C=C1COc2c(Cl)cn(O)c2C1C | false | CC1CCC2C(C)CC(C)C2C1C | C=C1COc2cc[nH]c2C1 | 199.637 | 49.6765 | 2.4309 | 3 | 1 | 23 | 34.39 |
CS(=O)(=O)CNCC1=CC=CC1=O | CS(=O)(=O)CNCC1=CC=CC1=O | true | CC1CCCC1CCCC(C)(C)C | O=C1C=CC=C1 | 201.247 | 49.9435 | -0.3566 | 4 | 1 | 24 | 63.24 |
CC1CS(=O)(=O)CC=C1S(N)(=O)=O | CC1CS(=O)(=O)CC=C1S(N)(=O)=O | true | CC1CC(C)(C)CCC1C(C)(C)C | O=S1(=O)CC=CCC1 | 225.291 | 49.008 | -0.7767 | 4 | 1 | 24 | 94.3 |
CC(=C)CC(=C)OC1=C(O)SN=C1 | C=C(C)CC(=C)Oc1cnsc1O | false | CC(C)CC(C)CC1CCCC1C | c1cnsc1 | 197.259 | 52.9778 | 2.7074 | 4 | 1 | 24 | 42.35 |
CC1=CC(=O)NOC(=N1)S(C)(=O)=O | CC1=CC(=O)NOC(S(C)(=O)=O)=N1 | false | CC1CCC(C(C)(C)C)CC(C)C1 | O=C1C=CN=CON1 | 204.207 | 45.2635 | -0.6478 | 5 | 1 | 21 | 84.83 |
CN1C2CC(C)(C2)C2=C1SC=C2C | Cc1csc2c1C1(C)CC(C1)N2C | false | CC1CCC2C(C)C3CC(C)(C3)C12 | c1cc2c(s1)NC1CC2C1 | 193.315 | 57.833 | 2.92642 | 2 | 0 | 28 | 3.24 |
CC1CCC2=NC(CCN1)=C(C)S2 | Cc1sc2nc1CCNC(C)CC2 | false | CC1CCCC2CC(CC1)CC2C | c1sc2nc1CCNCCC2 | 196.319 | 56.3407 | 1.91832 | 3 | 1 | 29 | 24.92 |
CON=CC1(C)CNC(=S)NC=C1 | CON=CC1(C)C=CNC(=S)NC1 | false | CCCCC1(C)CCCC(C)CC1 | S=C1NC=CCCN1 | 199.279 | 56.4844 | 0.6163 | 3 | 2 | 26 | 45.65 |
CC1(C)CC(ON=C)ON1C(N)=S | C=NOC1CC(C)(C)N(C(N)=S)O1 | false | CCCC1CC(C(C)C)C(C)(C)C1 | C1CNOC1 | 203.267 | 52.8274 | 0.6042 | 4 | 1 | 26 | 60.08 |
OC1C2(CC2)COC(C=O)S1(=O)=O | O=CC1OCC2(CC2)C(O)S1(=O)=O | false | CCC1CCC2(CC2)C(C)C1(C)C | O=S1(=O)COCC2(CC2)C1 | 206.219 | 42.3976 | -0.945 | 5 | 1 | 23 | 80.67 |
O=S1(=O)CC2NC3(C=CC1C23)C#C | C#CC12C=CC3C1C(CS3(=O)=O)N2 | false | CCC12CCC3C1C(CC3(C)C)C2 | O=S1(=O)CC2NC3C=CC1C32 | 195.243 | 48.6925 | -0.6868 | 3 | 1 | 22 | 46.17 |
CC1C2NCS(=O)(=O)C3CC2N1C3 | CC1C2NCS(=O)(=O)C3CC2N1C3 | true | CC1C2CCC(C)(C)C3CC1C2C3 | O=S1(=O)CNC2CN3CC1CC23 | 202.279 | 49.0715 | -0.8245 | 4 | 1 | 27 | 49.41 |
CC(C#N)C12OC(CS1(=O)=O)C=C2 | CC(C#N)C12C=CC(CS1(=O)=O)O2 | false | CCC(C)C12CCC(CC1(C)C)C2 | O=S1(=O)CC2C=CC1O2 | 199.231 | 45.3078 | 0.22578 | 4 | 0 | 22 | 67.16 |
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